Impact and interest

Abstract

Equilibrium classical molecular dynamics (MD) simulations have been performed to investigate the vibrational motion of water in contact with rutile-(110), rutile-(100), rutile-(001), anatase-(101) and anatase-(001) surfaces at room temperature (300 K). The vibrational density of states (VDOS) of the first adsorbed monolayer of liquid water has been analysed for each surface. These have been compared with reported experimental INS values involving rutile and anatase polymorph surfaces, along with ab initio MD results. It is observed that good qualitative agreement is obtained for the rutile-(110) and the anatase-(101) surfaces with the corresponding experimental VDOS. A significant contribution from librational dynamics is found for planar rutile surfaces, but no such demarcation is seen in the experimental VDOS.

Funding Details:Science Foundation Ireland; Irish Research Council for Science, Engineering and Technology; Other funder

Funding Details:Irish Centre for High-End Computing

Type of material:Journal Article

Publisher:Taylor and Francis

Copyright (published version):2011 Taylor & Francis

Publisher's statement:This is an electronic version of an article published in Molecular Physics Volume 109, Issue 22, pp 2645-2654 available online at: http://www.tandfonline.com/doi/abs/10.1080/00268976.2011.627884

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